Parallel implementation of the MAGPACK package for the analysis of high-nuclearity spin clusters
Abstract Molecular clusters are formed by a finite number of exchange-coupled paramagnetic centers and they are model systems between molecules and extended solids. In order to simulate their properties and extrapolate to solids, the size of the systems to be treated should be as large as possible. In this context, the use of efficient parallel codes is essential. We present the parallel programs ParAni and ParIso , for anisotropic and isotropic models, that enable the calculation of large energy matrices in parallel and the subsequent computation of the relevant spectral information. The evaluation of the matrix elements is based on the serial package Magpack that uses the irreducible tens…
High-quality computational tools for linear-algebra problems in FEM electromagnetic simulation [EM Programmer's Notebook]
A key ingredient of finite-element analysis programs is the linear-algebra solver, typically either a linear-system solver or an eigensolver. The first part of This work tries to justify why it is important to have recourse to publicly available software for addressing this part of the computation. A number of libraries are mentioned as successful examples that exhibit a series of desirable qualities. Although some of these libraries force the programmer to somewhat change the programming style and may be difficult to learn, the benefits usually pay off the extra effort. The second part of the paper describes one of these libraries in some detail, namely SLEPc, the Scalable Library for Eige…